#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/60/2006061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2006061
_publ_section_title
;
meta-Nitroacetophenone at 173 K
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              474
_journal_page_last               476
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C8 H7 N O3'
_chemical_formula_weight         165.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.608(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3045(2)
_cell_length_b                   9.8633(3)
_cell_length_c                   10.7436(4)
_cell_measurement_temperature    173
_cell_volume                     765.32(4)
_exptl_crystal_density_diffrn    1.433
_refine_ls_R_factor_obs          0.0354
_refine_ls_wR_factor_obs         0.0998
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006061
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
C1 0.0235(6) -0.0011(4) 0.0023(5) 0.0309(7) 0.0008(5) 0.0212(6)
C11 0.0327(7) 0.0001(5) 0.0031(5) 0.0323(7) 0.0002(5) 0.0267(6)
O11 0.0567(6) 0.0072(4) -0.0145(5) 0.0363(5) 0.0030(4) 0.0370(6)
C12 0.0535(9) -0.0038(6) -0.0002(6) 0.0323(7) -0.0042(5) 0.0348(8)
C2 0.0238(6) -0.0005(4) 0.0016(4) 0.0328(7) 0.0015(5) 0.0193(6)
C3 0.0262(6) -0.0027(5) 0.0057(5) 0.0303(6) -0.0012(5) 0.0232(6)
N3 0.0409(6) -0.0034(4) 0.0090(5) 0.0310(6) -0.0030(5) 0.0299(6)
O31 0.0946(9) -0.0029(5) 0.0052(6) 0.0279(6) -0.0017(4) 0.0451(7)
O32 0.0511(6) -0.0008(4) -0.0050(4) 0.0441(6) -0.0087(4) 0.0305(5)
C4 0.0295(6) 0.0017(5) 0.0063(5) 0.0315(6) 0.0066(5) 0.0281(7)
C5 0.0272(6) -0.0002(5) 0.0011(5) 0.0419(8) 0.0079(5) 0.0234(6)
C6 0.0259(6) -0.0029(5) 0.0003(4) 0.0365(7) -0.0001(5) 0.0207(6)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 1 0.28638(15) 0.34044(12) 0.52431(10) 0.0253(3)
C11 1 0.32954(17) 0.19412(13) 0.55454(12) 0.0307(3)
O11 1 0.43690(15) 0.16470(10) 0.64820(9) 0.0456(3)
C12 1 0.2389(2) 0.08663(14) 0.46752(13) 0.0409(4)
H12A 1 0.2806 -0.0029 0.4996 0.061
H12B 1 0.2728 0.0996 0.3835 0.061
H12C 1 0.1042 0.0930 0.4627 0.061
C2 1 0.35174(15) 0.43784(12) 0.61452(10) 0.0255(3)
H2 1 0.4200 0.4119 0.6932 0.031
C3 1 0.31505(15) 0.57239(12) 0.58682(11) 0.0263(3)
N3 1 0.38707(15) 0.67475(11) 0.68159(10) 0.0335(3)
O31 1 0.35282(18) 0.79428(10) 0.65690(10) 0.0564(3)
O32 1 0.47900(14) 0.63684(10) 0.78014(9) 0.0430(3)
C4 1 0.21561(16) 0.61569(13) 0.47313(11) 0.0295(3)
H4 1 0.1929 0.7093 0.4567 0.035
C5 1 0.15092(15) 0.51835(13) 0.38475(11) 0.0311(3)
H5 1 0.0823 0.5450 0.3064 0.037
C6 1 0.18577(16) 0.38184(13) 0.40987(11) 0.0280(3)
H6 1 0.1406 0.3159 0.3484 0.034
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C6 . 1.3957(16)
C1 C2 . 1.3970(17)
C1 C11 . 1.5023(17)
C11 O11 . 1.2148(16)
C11 C12 . 1.5004(18)
C2 C3 . 1.3776(18)
C3 C4 . 1.3915(17)
C3 N3 . 1.4740(16)
N3 O32 . 1.2244(15)
N3 O31 . 1.2259(15)
C4 C5 . 1.3829(18)
C5 C6 . 1.3892(17)